CID 178344162

Methyl 1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CC1(C2(CC(C2)(O1)CO)C(=O)OC)C

InChI

InChI=1S/C10H16O4/c1-8(2)10(7(12)13-3)4-9(5-10,6-11)14-8/h11H,4-6H2,1-3H3

InChIKey

YBFSKKMTTHFTHO-UHFFFAOYSA-N

Compound name

methyl 1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.10486 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.112136	151.3
[M+Na]+	223.094078	158.6
[M-H]-	199.097584	152.5
[M+NH4]+	218.138683	175.0
[M+K]+	239.068018	160.2
[M+H-H2O]+	183.102120	147.5
[M+HCOO]-	245.103061	166.4
[M+CH3COO]-	259.118711	186.4
[M+Na-2H]-	221.079526	159.8
[M]+	200.10431142	167.7
[M]-	200.10540858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.